1-(2-Deoxy-2-Fluoro-3-O-Phosphono-Beta-L-Ribofuranosyl)Pyrimidine-2,4(1h,3h)-Dione
Thuốc Gốc
Small Molecule
CTHH: C9H12FN2O8P
PTK: 326.1723
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C9H12FN2O8P
Phân tử khối
326.1723
Monoisotopic mass
326.031530087
InChI
InChI=1S/C9H12FN2O8P/c10-6-7(20-21(16,17)18)4(3-13)19-8(6)12-2-1-5(14)11-9(12)15/h1-2,4,6-8,13H,3H2,(H,11,14,15)(H2,16,17,18)/t4-,6+,7+,8+/m0/s1
InChI Key
InChIKey=IFIXUMAFUNKIAA-MLQRGLMKSA-N
IUPAC Name
{[(2S,3R,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid
Traditional IUPAC Name
[(2S,3R,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxyphosphonic acid
SMILES
OC[C@@H]1O[C@H]([C@H](F)[C@@H]1OP(O)(O)=O)N1C=CC(=O)NC1=O
Độ hòa tan
8.91e+00 g/l
logP
-1.6
logS
-1.6
pKa (strongest acidic)
0.58
pKa (Strongest Basic)
-3
PSA
145.63 Å2
Refractivity
61.75 m3·mol-1
Polarizability
25.73 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
7
H Bond Donor Count
4
Physiological Charge
-2
Number of Rings
2
Bioavailability
1
Rule of Five
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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